3,3-dimethyl-1-(4-methylpentan-2-yl)-1,4-diazepane-2,5-dione

C13H24N2O2 — CID 64960141

IUPAC3,3-dimethyl-1-(4-methylpentan-2-yl)-1,4-diazepane-2,5-dione
SMILESCC(C)CC(C)N1CCC(=O)NC(C)(C)C1=O
InChIInChI=1S/C13H24N2O2/c1-9(2)8-10(3)15-7-6-11(16)14-13(4,5)12(15)17/h9-10H,6-8H2,1-5H3,(H,14,16)
InChIKeySHQMWPQDGNAKFL-UHFFFAOYSA-N
MW240.35 g/mol
LogP1.55
Rot. Bonds3

About 3,3-dimethyl-1-(4-methylpentan-2-yl)-1,4-diazepane-2,5-dione

3,3-dimethyl-1-(4-methylpentan-2-yl)-1,4-diazepane-2,5-dione (PubChem CID 64960141) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is 3,3-dimethyl-1-(4-methylpentan-2-yl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3,3-dimethyl-1-(4-methylpentan-2-yl)-1,4-diazepane-2,5-dione
PubChem CID64960141
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Name3,3-dimethyl-1-(4-methylpentan-2-yl)-1,4-diazepane-2,5-dione
SMILESCC(C)CC(C)N1CCC(=O)NC(C)(C)C1=O
InChIInChI=1S/C13H24N2O2/c1-9(2)8-10(3)15-7-6-11(16)14-13(4,5)12(15)17/h9-10H,6-8H2,1-5H3,(H,14,16)
InChIKeySHQMWPQDGNAKFL-UHFFFAOYSA-N
XLogP1.55
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,3-dimethyl-1-(5-methylhexan-2-yl)-1,4-diazepane-2,5-dione
CID 64971505
1-(1-methoxypropan-2-yl)-3,3-dimethyl-1,4-diazepane-2,5-dione
CID 64956609
11-(4-methylpentan-2-yl)-7,11-diazaspiro[5.6]dodecane-8,12-dione
CID 64960100
1-(1-ethoxypropan-2-yl)-3,3-dimethyl-1,4-diazepane-2,5-dione
CID 64967930
3,3-dimethyl-1-octan-2-yl-1,4-diazepane-2,5-dione
CID 64964979
1-(3-ethylpentan-2-yl)-3,3-dimethyl-1,4-diazepane-2,5-dione
CID 64971614
3-ethyl-3-methyl-1-(5-methylhexan-2-yl)-1,4-diazepane-2,5-dione
CID 64971507
1-(4-methylpentan-2-yl)-3-phenyl-1,4-diazepane-2,5-dione
CID 64960044
3,3-dimethyl-1-[1-(1,3-thiazol-2-yl)propyl]-1,4-diazepane-2,5-dione
CID 64972630
1-(1-ethoxypropan-2-yl)-3-ethyl-3-methyl-1,4-diazepane-2,5-dione
CID 64967932
3,3-dimethyl-1-(2-methylpentyl)-1,4-diazepane-2,5-dione
CID 64882028
3-ethyl-1-(3-ethylpentan-2-yl)-3-methyl-1,4-diazepane-2,5-dione
CID 64971625

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(4-methylpentan-2-yl)-1,4-diazepane-2,5-dione?
The IUPAC name of 3,3-dimethyl-1-(4-methylpentan-2-yl)-1,4-diazepane-2,5-dione (CID 64960141) is 3,3-dimethyl-1-(4-methylpentan-2-yl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3,3-dimethyl-1-(4-methylpentan-2-yl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 3,3-dimethyl-1-(4-methylpentan-2-yl)-1,4-diazepane-2,5-dione is CC(C)CC(C)N1CCC(=O)NC(C)(C)C1=O.
What is the InChIKey of 3,3-dimethyl-1-(4-methylpentan-2-yl)-1,4-diazepane-2,5-dione?
The InChIKey is SHQMWPQDGNAKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2/c1-9(2)8-10(3)15-7-6-11(16)14-13(4,5)12(15)17/h9-10H,6-8H2,1-5H3,(H,14,16).
What are the key properties of 3,3-dimethyl-1-(4-methylpentan-2-yl)-1,4-diazepane-2,5-dione?
3,3-dimethyl-1-(4-methylpentan-2-yl)-1,4-diazepane-2,5-dione has a molecular weight of 240.35 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(4-methylpentan-2-yl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64960141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).